tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate

C20H29ClIN2O3- — CID 177027688

IUPACtert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate
SMILESCC(C)(C)OC(=O)N[I-][C@@H]1CCN(Cc2cc(Cl)ccc2OCC2CC2)C1
InChIInChI=1S/C20H29ClIN2O3/c1-20(2,3)27-19(25)23-22-17-8-9-24(12-17)11-15-10-16(21)6-7-18(15)26-13-14-4-5-14/h6-7,10,14,17H,4-5,8-9,11-13H2,1-3H3,(H,23,25)/q-1/t17-/m1/s1
InChIKeyUNHGUKDVCGTRTH-QGZVFWFLSA-N
MW507.82 g/mol
LogP1.23
Rot. Bonds7

About tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate

tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate (PubChem CID 177027688) has the molecular formula C20H29ClIN2O3- and a molecular weight of 507.82 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate
PubChem CID177027688
Molecular FormulaC20H29ClIN2O3-
Molecular Weight507.82 g/mol
Exact Mass507.09
IUPAC Nametert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate
SMILESCC(C)(C)OC(=O)N[I-][C@@H]1CCN(Cc2cc(Cl)ccc2OCC2CC2)C1
InChIInChI=1S/C20H29ClIN2O3/c1-20(2,3)27-19(25)23-22-17-8-9-24(12-17)11-15-10-16(21)6-7-18(15)26-13-14-4-5-14/h6-7,10,14,17H,4-5,8-9,11-13H2,1-3H3,(H,23,25)/q-1/t17-/m1/s1
InChIKeyUNHGUKDVCGTRTH-QGZVFWFLSA-N
XLogP1.23
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.82
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 171625154
1-[1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120838415
[(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium
CID 177027719
1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]piperazine
CID 117450901
1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 120834763
2-[4-chloro-2-[[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 99933372
tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171625197
methyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171746547
(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 171624938
tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 91177004
1-[(5-chloro-2-ethoxyphenyl)methyl]-3-methylpiperidine
CID 177027739
[(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 171625000

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate (CID 177027688) is tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate is CC(C)(C)OC(=O)N[I-][C@@H]1CCN(Cc2cc(Cl)ccc2OCC2CC2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate?
The InChIKey is UNHGUKDVCGTRTH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H29ClIN2O3/c1-20(2,3)27-19(25)23-22-17-8-9-24(12-17)11-15-10-16(21)6-7-18(15)26-13-14-4-5-14/h6-7,10,14,17H,4-5,8-9,11-13H2,1-3H3,(H,23,25)/q-1/t17-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate?
tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate has a molecular weight of 507.82 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate is sourced from PubChem (CID 177027688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).